2-[(2-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 720948
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c1-15(2)19-12-18(24-28-19)21(27)26-10-5-6-16(13-26)20-23-9-11-25(20)14-17-7-3-4-8-22-17/h3-4,7-9,11-12,15-16H,5-6,10,13-14H2,1-2H3
• InChIKey: NMQPVRVBGVQKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-({2-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(5-isopropylisoxazol-3-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.610687
• LogD (pH = 7.4): 2.3235066
• Log P: 2.3508434
• 摩尔折射率: 106.013 cm^3
• 极化性: 39.961025 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.07
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5